3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide

C23H20ClN3O3S — CID 59821102

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CCC=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H20ClN3O3S/c1-14(16-6-2-3-7-17(16)24)30-20-12-21(31-22(20)23(25)29)27-13-26-18-9-8-15(5-4-10-28)11-19(18)27/h2-3,6-14H,4-5H2,1H3,(H2,25,29)/t14-/m1/s1
InChIKeyAKLBISYOTQLZHK-CQSZACIVSA-N
MW453.95 g/mol
LogP5.11
Rot. Bonds8

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 59821102) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID59821102
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(CCC=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H20ClN3O3S/c1-14(16-6-2-3-7-17(16)24)30-20-12-21(31-22(20)23(25)29)27-13-26-18-9-8-15(5-4-10-28)11-19(18)27/h2-3,6-14H,4-5H2,1H3,(H2,25,29)/t14-/m1/s1
InChIKeyAKLBISYOTQLZHK-CQSZACIVSA-N
XLogP5.11
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 59821102) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(CCC=O)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is AKLBISYOTQLZHK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14(16-6-2-3-7-17(16)24)30-20-12-21(31-22(20)23(25)29)27-13-26-18-9-8-15(5-4-10-28)11-19(18)27/h2-3,6-14H,4-5H2,1H3,(H2,25,29)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59821102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).